2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal

C29H44BrNO4 — CID 168944776

IUPAC2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal
SMILESCC(C)C=O.CNCCc1cc(OC)c(Br)cc1C.COc1cc(C)cc(C)c1C(C)(C)CC=O
InChIInChI=1S/C14H20O2.C11H16BrNO.C4H8O/c1-10-8-11(2)13(12(9-10)16-5)14(3,4)6-7-15;1-8-6-10(12)11(14-3)7-9(8)4-5-13-2;1-4(2)3-5/h7-9H,6H2,1-5H3;6-7,13H,4-5H2,1-3H3;3-4H,1-2H3
InChIKeyGXWDXFVJFOCODI-UHFFFAOYSA-N
MW550.58 g/mol
LogP6.55
Rot. Bonds9

About 2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal

2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal (PubChem CID 168944776) has the molecular formula C29H44BrNO4 and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal.

Molecular Properties

Compound Name2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal
PubChem CID168944776
Molecular FormulaC29H44BrNO4
Molecular Weight550.58 g/mol
Exact Mass549.25
IUPAC Name2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal
SMILESCC(C)C=O.CNCCc1cc(OC)c(Br)cc1C.COc1cc(C)cc(C)c1C(C)(C)CC=O
InChIInChI=1S/C14H20O2.C11H16BrNO.C4H8O/c1-10-8-11(2)13(12(9-10)16-5)14(3,4)6-7-15;1-8-6-10(12)11(14-3)7-9(8)4-5-13-2;1-4(2)3-5/h7-9H,6H2,1-5H3;6-7,13H,4-5H2,1-3H3;3-4H,1-2H3
InChIKeyGXWDXFVJFOCODI-UHFFFAOYSA-N
XLogP6.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-bromo-3-methoxyphenyl)ethyl]-2-(3-methoxy-4,5-dimethylphenyl)acetamide
CID 66602906
2-[3-bromo-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-methylacetamide
CID 126589390
2-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-methylacetamide
CID 129039219
N-[2-(4-bromo-3-methoxy-2-methylphenyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 144299191
[2-[4-[2-(4-Bromo-2,5-dimethoxyphenyl)ethylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 2-methylpropanoate
CID 168944983

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal?
The IUPAC name of 2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal (CID 168944776) is 2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal.
What is the SMILES notation for 2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal?
The canonical SMILES for 2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal is CC(C)C=O.CNCCc1cc(OC)c(Br)cc1C.COc1cc(C)cc(C)c1C(C)(C)CC=O.
What is the InChIKey of 2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal?
The InChIKey is GXWDXFVJFOCODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C11H16BrNO.C4H8O/c1-10-8-11(2)13(12(9-10)16-5)14(3,4)6-7-15;1-8-6-10(12)11(14-3)7-9(8)4-5-13-2;1-4(2)3-5/h7-9H,6H2,1-5H3;6-7,13H,4-5H2,1-3H3;3-4H,1-2H3.
What are the key properties of 2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal?
2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal has a molecular weight of 550.58 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methoxy-2-methylphenyl)-N-methylethanamine;3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanal;2-methylpropanal is sourced from PubChem (CID 168944776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).